Information card for entry 4034976

Structure parameters

• Formula: C16 H12 F3 N3
• Calculated formula: C16 H12 F3 N3
• SMILES: FC(F)(F)C/C=C(N=N#N)/c1ccc(c2ccccc2)cc1
• Title of publication: Base-Controlled Regiodivergent Azidation of Trifluoromethyl Alkenyl Triflates: Transition-Metal-Free Access to CF₃-Containing Allyl Azides and Alkenyl Azides.
• Authors of publication: Zhao, Yilong; Zhou, Yuhan; Zhang, Chunxia; Li, Dong; Sun, Puhua; Li, Jianzhe; Wang, Huan; Liu, Jianhui; Qu, Jingping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2858 - 2868
• a: 8.1147 ± 0.0009 Å
• b: 5.5748 ± 0.0006 Å
• c: 32.002 ± 0.004 Å
• α: 90°
• β: 97.317 ± 0.007°
• γ: 90°
• Cell volume: 1435.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No